MOSAEC MOF Database (MOSAEC-DB)

A database of ~124,000 MOF crystal structures processed for atomistic simulations and machine learning. Novel solvent removal (SAMOSA) and error analysis (MOSAEC) tools were utilized to verify the chemical validity of the structures. Comprehensive details regarding the construction of this database are provided in the linked manuscript (https://doi.org/10.1039/D4SC07438F). All structures originate from experimental crystallographic information found in the Cambridge Structural Database (CSD). Access to the MOSAEC-DB structural data files (.cif) requires a valid CSD license, and they can now be downloaded through the CSD downloads page directly (https://www.ccdc.cam.ac.uk/support-and-resources/downloads/). This repository contains the remaining descriptors and information associated with each of the structural files. Use of MOSAEC-DB and its contents are licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. Further information regarding the use of the MOSAEC-DB and the diverse subsets, including the use of the attached scripts, is provided in the README.